MMsINC Database Search


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MMsINC code: MMs00635730

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(C(=O)Nc1cc(ccc1)C(=O)NCC(C)C)C)c1ccccc1

InChI:

InChI=1/C20H24N2O3/c1-14(2)13-21-20(24)16-8-7-9-17(12-16)22-19(23)15(3)25-18-10-5-4-6-11-18/h4-12,14-15H,13H2,1-3H3,(H,21,24)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8997 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.63578	SlogP: 3.4784	Reactive groups: 0

Topological Properties
Globularity: 0.0280297	Sterimol/B1: 2.66	Sterimol/B2: 3.01247	Sterimol/B3: 3.98233
Sterimol/B4: 7.64576	Sterimol/L: 20.6832

Surface and Volume Properties
Accessible surface: 652.909	Positive charged surface: 395.747	Negative charged surface: 257.162	Volume: 343.875
Hydrophobic surface: 509.625	Hydrophilic surface: 143.284

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.